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| SMILES: | OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C24H25NO4/c26-22(27)17-21(19-7-3-1-4-8-19)25-23(28)20-11-9-18(10-12-20)13-16-24(29)14-5-2-6-15-24/h1,3-4,7-12,21,29H,2,5-6,14-15,17H2,(H,25,28)(H,26,27)/p-1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.7465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.459 g/mol | logS: -5.60752 | SlogP: 2.43991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553671 | Sterimol/B1: 2.46322 | Sterimol/B2: 3.74301 | Sterimol/B3: 4.15286 | |||
| Sterimol/B4: 7.37233 | Sterimol/L: 18.7253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.448 | Positive charged surface: 412.486 | Negative charged surface: 285.962 | Volume: 386.875 | |||
| Hydrophobic surface: 532.292 | Hydrophilic surface: 166.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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